Glycoside
GD120683
Name:
7-{[8a-({[3,4-dihydroxy-6-(hydroxymethyl)-5-(sulfooxy)oxan-2-yl]oxy}carbonyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-2-(carboxymethoxy)-3,8-dihydroxy-hexahydro-2H-pyrano[3,4-b][1,4]dioxine-3,5-dicarboxylic acidFormula:
C47H70O23SSmiles:
CC1(C)CCC2(C(=O)OC3OC(CO)C(OS(=O)(=O)O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C7OC(O)(C(=O)O)C(OCC(=O)O)OC7C6O)C(C)(C)C5CCC43C)C2C1Aglycone:
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C7OC(O)(C(=O)O)C(OCC(=O)O)OC7C6O)C(C)(C)C5CCC43C)C2C1.O=S(=O)(O)OSugarmoiety:
OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 23 | RingCount: | 8 |
| HBD: | 9 | FractionCSP3: | 0.87 |
| AlogP: | 1.5 | Num_rotatable_bonds: | 12 |
| MolWt: | 1035.12 | Num_heavy_atoms: | 71 |
| TPSA: | 358.33 | NumAromaticRings: | 0 |
Unique Aglycone
AD00034
Formula: H2O4S
Smiles:
O=S(=O)(O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | -0.65 | Num_rotatable_bonds: | 0 |
| MolWt: | 98.08 | Num_heavy_atoms: | 5 |
| TPSA: | 74.6 | NumAromaticRings: | 0 |
AD48507
Formula: C41H60O15
Smiles:
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C7OC(O)(C(=O)O)C(OCC(=O)O)OC7C6O)C(C)(C)C5CCC43C)C2C1| HBA: | 15 | RingCount: | 7 |
| HBD: | 6 | FractionCSP3: | 0.85 |
| AlogP: | 4.41 | Num_rotatable_bonds: | 8 |
| MolWt: | 792.92 | Num_heavy_atoms: | 56 |
| TPSA: | 235.81 | NumAromaticRings: | 0 |
